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2-(3-Amino-4-Chlorobenzoyl)Benzoic Acid
CAS: 118-04-7 | C14H10ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-04-7
Molecular Formula:
C14H10ClNO3
Molecular Mass:
275.69 g/mol
Names and Synonyms:
2-(3-Amino-4-Chlorobenzoyl)Benzoic Acid
Benzoic acid, 2-(3-amino-4-chlorobenzoyl)-
Benzoic acid, o-(3-amino-4-chlorobenzoyl)-
2-(3-Amino-4-chlorobenzoyl)benzoic acid
o-(3-Amino-4-chlorobenzoyl)benzoic acid
3′-Amino-4′-chloro-o-benzoylbenzoic acid
4-Chloro-3-aminobenzophenone-2′-carboxylic acid
2-[(3-Amino-4-chlorophenyl)carbonyl]benzoic acid
NSC 74496
Identifiers:
SMILES:
Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl
InChI:
InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19)
Key Properties
Melting Point
181.5-182.0 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.69 g/mol | CAS Common Chemistry |
| 275.69100000000003 g/mol | RDKit | |
| 275.03492086 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(Cl)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=MQECGSWGDQIHHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5-182.0 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-(3-Amino-4-chlorobenzoyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 2.851400000000001 | RDKit |
| Molar Refractivity | 72.69820000000001 | RDKit |
